[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate

C19H16N4O4S — CID 7541745

IUPAC[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3n[nH]c(=O)c4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C19H16N4O4S/c1-8-10(3)28-18-13(8)17(25)20-15(21-18)9(2)27-19(26)14-11-6-4-5-7-12(11)16(24)23-22-14/h4-7,9H,1-3H3,(H,23,24)(H,20,21,25)/t9-/m1/s1
InChIKeyXAEVGQAGXRTRFK-SECBINFHSA-N
MW396.43 g/mol
LogP2.76
Rot. Bonds3

About [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate

[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7541745) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7541745
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESCc1sc2nc([C@@H](C)OC(=O)c3n[nH]c(=O)c4ccccc34)[nH]c(=O)c2c1C
InChIInChI=1S/C19H16N4O4S/c1-8-10(3)28-18-13(8)17(25)20-15(21-18)9(2)27-19(26)14-11-6-4-5-7-12(11)16(24)23-22-14/h4-7,9H,1-3H3,(H,23,24)(H,20,21,25)/t9-/m1/s1
InChIKeyXAEVGQAGXRTRFK-SECBINFHSA-N
XLogP2.76
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Related Compounds

1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 4-hydroxynaphthalene-1-carboxylate
CID 154863777
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-chlorobenzoate
CID 16539844
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 1-methylindole-3-carboxylate
CID 7530675
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7858097
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] naphthalene-2-carboxylate
CID 7647988
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl naphthalene-2-carboxylate
CID 16521531
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-fluorobenzoate
CID 7374633
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2-[(S)-methylsulfinyl]benzoate
CID 11925932
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3-aminopyrazine-2-carboxylate
CID 7536386
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-nitrobenzoate
CID 16796751
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 3,4-dimethylbenzoate
CID 7761563
[(1S)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 2,5-dimethylbenzoate
CID 7247441

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7541745) is [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate is Cc1sc2nc([C@@H](C)OC(=O)c3n[nH]c(=O)c4ccccc34)[nH]c(=O)c2c1C.
What is the InChIKey of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is XAEVGQAGXRTRFK-SECBINFHSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-8-10(3)28-18-13(8)17(25)20-15(21-18)9(2)27-19(26)14-11-6-4-5-7-12(11)16(24)23-22-14/h4-7,9H,1-3H3,(H,23,24)(H,20,21,25)/t9-/m1/s1.
What are the key properties of [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7541745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).